| SpectraBase Spectrum ID |
88NSDVY5Mmt |
| Name |
4-Butylbenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
312.208930140 u |
| Formula |
C21H28O2 |
| InChI |
InChI=1S/C21H28O2/c1-6-7-8-18-10-12-19(13-11-18)21(22)23-20(15-17(4)5)14-9-16(2)3/h10-13,17,20H,2,6-8,15H2,1,3-5H3 |
| InChIKey |
BYVYECTVTQCHMT-UHFFFAOYSA-N |
| Molecular Weight |
312.453 g/mol |
| SMILES |
C(=O)(OC(C#CC(C)=C)CC(C)C)C1=CC=C(CCCC)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.805526 |
